Arun Yethiraj of the University of Wisconsin is supported by an award from the Chemical Theory, Models and Computational Methods program to develop coarse-grained models for polymers and ionic liquids. The quantity of primary interest is the phase behavior. Physical insight will be obtained by studying single chain properties, the free energy of association between chains, and the properties of the polymers in the one phase region. Of particular interest for ionic liquid solutions is the correlation between the polymer behavior and the nano-structured heterogeneous nature of the solvent. The proposed research will focus on the role of chemical details and solvent effects on the properties of the polymers. This has been an un-explored area of research to date.
The Yethiraj group will carry out research on understanding how polymers behave when they are dissolved in ionic liquids. Ionic liquids have the potential to substitute for environmentally less benign solvents. The research is aimed at developing chemically realistic models for polymers and ionic liquids that incorporate a high level of detail, but are nevertheless amenable to large-scale computation for realistic molecular weights. This will be achieved by adapting recent advances in the development of molecular models for biological systems.